[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2R)-2-hydroxycyclohexyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

C21H28O9 — CID 101464922

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2R)-2-hydroxycyclohexyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](O[C@H]2CCCC[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H28O9/c22-13-8-5-12(6-9-13)7-10-17(24)28-11-16-18(25)19(26)20(27)21(30-16)29-15-4-2-1-3-14(15)23/h5-10,14-16,18-23,25-27H,1-4,11H2/b10-7+/t14-,15+,16-,18-,19+,20-,21-/m1/s1
InChIKeyQQKOAMNTTDEEBB-BNEGKASZSA-N
MW424.45 g/mol
LogP0.08
Rot. Bonds6

About [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2R)-2-hydroxycyclohexyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2R)-2-hydroxycyclohexyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 101464922) has the molecular formula C21H28O9 and a molecular weight of 424.45 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2R)-2-hydroxycyclohexyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2R)-2-hydroxycyclohexyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID101464922
Molecular FormulaC21H28O9
Molecular Weight424.45 g/mol
Exact Mass424.17
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2R)-2-hydroxycyclohexyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](O[C@H]2CCCC[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H28O9/c22-13-8-5-12(6-9-13)7-10-17(24)28-11-16-18(25)19(26)20(27)21(30-16)29-15-4-2-1-3-14(15)23/h5-10,14-16,18-23,25-27H,1-4,11H2/b10-7+/t14-,15+,16-,18-,19+,20-,21-/m1/s1
InChIKeyQQKOAMNTTDEEBB-BNEGKASZSA-N
XLogP0.08
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 50.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2R)-2-hydroxycyclohexyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate with MolForge

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Related Compounds

[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(1R,2S)-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 163057447
[3,4,6-trihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 75110999
[3,4,5-trihydroxy-6-(4-methyl-5-oxooxolan-3-yl)oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 74202884
(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 162892461
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 162892462
[(2R,3S,4S,5S,6R)-4,5-dihydroxy-2-[(1R,2R)-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 162917112
[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 163071064
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3R)-5-oxooxolan-3-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 162853657
[(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 171122915
[(2R,3S,4S,5R,6S)-6-(3,5-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 5321781
[4-acetyloxy-5-hydroxy-6-(2-hydroxycyclohexyl)oxy-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 73238327
[(2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 171125059

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2R)-2-hydroxycyclohexyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2R)-2-hydroxycyclohexyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (CID 101464922) is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2R)-2-hydroxycyclohexyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2R)-2-hydroxycyclohexyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2R)-2-hydroxycyclohexyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](O[C@H]2CCCC[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2R)-2-hydroxycyclohexyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is QQKOAMNTTDEEBB-BNEGKASZSA-N. The full InChI is InChI=1S/C21H28O9/c22-13-8-5-12(6-9-13)7-10-17(24)28-11-16-18(25)19(26)20(27)21(30-16)29-15-4-2-1-3-14(15)23/h5-10,14-16,18-23,25-27H,1-4,11H2/b10-7+/t14-,15+,16-,18-,19+,20-,21-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2R)-2-hydroxycyclohexyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2R)-2-hydroxycyclohexyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 424.45 g/mol, XLogP of 0.08, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2R)-2-hydroxycyclohexyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 101464922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).